無參數模式預測非均相混合物的共沸點

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姓名

林慶峰(Ching-Feng Lin) 查詢紙本館藏

畢業系所

化學工程與材料工程學系

論文名稱

無參數模式預測非均相混合物的共沸點
(A prediction algorithm for homogeneous and heterogeneous azeotrpes by parameter-free models)

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摘要(中)

本論文主要的研究目的在於使用四種無參數活性係數模式來預估及計算均相及非均相混合物的共沸溫度及組成。在數學技巧上用以完成非線性計算是採用牛頓-拉普森法(Newton-Rapson method)及虛擬弧長連續法(pseudo-arclength continuation)及同倫法(homotopy)的觀念。對於液相活性係數的估算是採用下列四種無參數模式：Scatchard-Hildebrand、UNIFAC、Vetere-NRTL、及Ash-Wilson等方法。
對於本論文的資料來源是採用Horsley資料書及文獻所搜集的共沸系統數據取得之共沸點文獻值。首先，我們以無參數活性係數模式演算Lee等預估均相共沸混合物的性質，其結果獲得很好的一致性。再者，我們成功的預估混合物的共沸溫度及組成，並發現許多在Horsley資料中的均相共沸物都呈現為非均相行為於預估及計算過程。藉由比較分析提出各無參數活性係數模式的預測能力，並提出一個預測混合物系統共沸點的建議流程及程序說明。

摘要(英)

In this study, the capabilities of four parameter-free models for predicting the heterogeneous and homogeneous azeotropic behavior of multi-component mixtures were evaluated. The present work was basically extended from that of Lee et al. (1996) for homogeneous azeotrope determination. The mathematical techniques of Newton-Raphson, pseudo-archlength continuation and concept of homotopy were used to accomplish the mathematical computations. Four parameter-free models, Schatchard-Hildebrand (1931); UNIFAC (1975); Vetere-NRTL (1994); and Ash-Wilson (1992), were employed for liquid phase activity coefficient estimations. The azeotropic mixtures from Horsley’s data book were adopted for this study. We have succeeded in predicting the azeotropic temperatures and compositions in these mixtures. It is very interesting and important to observe that many homogeneous azeotropes in Horsley’s data book (1973) appeared to be heterogeneous in our calculations.

關鍵字(中)

★ 共沸混合物
★ 預測
★ 無參數模式

關鍵字(英)

★ Azeotropic mixture
★ Parameter-free model
★ Prediction

論文目次

第一章緒論 1
1-1 前言 1
1-2 共沸物研究之回顧 2
第二章理論分析 6
2-1 汽液相平衡理論 6
2-1-1 汽相逸壓係數 8
2-1-2 活性係數 9
2-2尋求共沸組成與溫度之數值方法
2-2-1 液液相平衡的分析及求解 10
2-2-2 非均相共沸混合物汽液相平衡的分析及求解 12
第三章無參數活性係數模式 15
3-1 Scatchard-Hildebrand模式 16
3-2 Ash-Wilson模式 18
3-3 Vetere-NRTL模式 21
3-4 UNIFAC 模式 24
第四章無參數活性係數模式預測結果與討論 26
4-1 系統分類 26
4-2 資料庫的建構 27
4-3 資料流程設計 28
4-4 程式程序設計 28
4-5 系統的測試 28
4-6 非均相共沸系統 29
4-7 不同壓力之共沸預測 32
4-8 連續數值合併同倫法之預測及演算 32
第五章結論 35
參考文獻 36
圖 42
表 55
附錄A Correlation equations for calculating parameters of Vetere –NRTL model 77
附錄B Sequence number for chemicals in data bank 79
附錄C Dataset format 80
附錄D The computation procedure of the program 84
附錄E Computer program description 85
附錄F Hierarchy of program 89

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指導教授

李亮三(Liang-Sun Lee)

審核日期

2007-1-11

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